Information card for entry 2103248

Structure parameters

• Common name: DHPC.2.5(26X)
• Chemical name: 1,1'-bis-(4-hydroxyphenyl)cyclohexane and 2,3-xylidine
• Formula: C38 H47.5 N2.5 O2
• Calculated formula: C38 H47.5 N2.5 O2
• SMILES: Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1.Nc1c(cccc1C)C.Nc1c(cccc1C)C.c1(c(cccc1C)C)N
• Title of publication: Inclusion compounds of a diol host with xylidines: controlled stoichiometries
• Authors of publication: Nassimbeni, Luigi R.; Su, Hong
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: 251 - 259
• a: 7.885 ± 0.001 Å
• b: 10.026 ± 0.001 Å
• c: 43.761 ± 0.003 Å
• α: 94.661 ± 0.001°
• β: 91.539 ± 0.002°
• γ: 109.02 ± 0.01°
• Cell volume: 3254.6 ± 0.6 ų
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2239
• Residual factor for significantly intense reflections: 0.1885
• Weighted residual factors for significantly intense reflections: 0.5312
• Weighted residual factors for all reflections included in the refinement: 0.5647
• Goodness-of-fit parameter for all reflections included in the refinement: 2.5
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No